Kohn-Sham density functional theory calculations of non-resonant and resonant X-ray emission spectroscopy
The accuracy of non-resonant and resonant (resonant inelastic X-ray scattering) X-ray emission spectra simulated based upon Kohn-Sham density functional theory is assessed. Accurate non-resonant X-ray emission spectra with the correct energy scale are obtained when short-range corrected exchange-cor...
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| Format: | Article |
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American Institute of Physics
2017
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| Online Access: | https://eprints.nottingham.ac.uk/40633/ |
| _version_ | 1848796103833550848 |
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| author | Hanson-Heine, Magnus W.D. George, Michael W. Besley, Nicholas A. |
| author_facet | Hanson-Heine, Magnus W.D. George, Michael W. Besley, Nicholas A. |
| author_sort | Hanson-Heine, Magnus W.D. |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | The accuracy of non-resonant and resonant (resonant inelastic X-ray scattering) X-ray emission spectra simulated based upon Kohn-Sham density functional theory is assessed. Accurate non-resonant X-ray emission spectra with the correct energy scale are obtained when short-range corrected exchange-correlation functionals designed for the calculation of X-ray absorption spectroscopy are used. It is shown that this approach can be extended to simulate resonant inelastic X-ray scattering by using a reference determinant that describes a core-excited state. For this spectroscopy, it is found that a standard hybrid functional, B3LYP, gives accurate spectra that reproduce the features observed in experiment. However, the ability to correctly describe subtle changes in the spectra arising from different intermediate states is more challenging and requires averaging over conformations from a molecular dynamics simulation. Overall, it is demonstrated that accurate non-resonant and resonant X ray emission spectra can be simulated directly from Kohn-Sham density functional theory. |
| first_indexed | 2025-11-14T19:42:40Z |
| format | Article |
| id | nottingham-40633 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T19:42:40Z |
| publishDate | 2017 |
| publisher | American Institute of Physics |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-406332020-05-04T18:36:41Z https://eprints.nottingham.ac.uk/40633/ Kohn-Sham density functional theory calculations of non-resonant and resonant X-ray emission spectroscopy Hanson-Heine, Magnus W.D. George, Michael W. Besley, Nicholas A. The accuracy of non-resonant and resonant (resonant inelastic X-ray scattering) X-ray emission spectra simulated based upon Kohn-Sham density functional theory is assessed. Accurate non-resonant X-ray emission spectra with the correct energy scale are obtained when short-range corrected exchange-correlation functionals designed for the calculation of X-ray absorption spectroscopy are used. It is shown that this approach can be extended to simulate resonant inelastic X-ray scattering by using a reference determinant that describes a core-excited state. For this spectroscopy, it is found that a standard hybrid functional, B3LYP, gives accurate spectra that reproduce the features observed in experiment. However, the ability to correctly describe subtle changes in the spectra arising from different intermediate states is more challenging and requires averaging over conformations from a molecular dynamics simulation. Overall, it is demonstrated that accurate non-resonant and resonant X ray emission spectra can be simulated directly from Kohn-Sham density functional theory. American Institute of Physics 2017-03-07 Article PeerReviewed Hanson-Heine, Magnus W.D., George, Michael W. and Besley, Nicholas A. (2017) Kohn-Sham density functional theory calculations of non-resonant and resonant X-ray emission spectroscopy. Journal of Chemical Physics, 146 (9). 094106. ISSN 1089-7690 http://aip.scitation.org/doi/10.1063/1.4977178 doi:10.1063/1.4977178 doi:10.1063/1.4977178 |
| spellingShingle | Hanson-Heine, Magnus W.D. George, Michael W. Besley, Nicholas A. Kohn-Sham density functional theory calculations of non-resonant and resonant X-ray emission spectroscopy |
| title | Kohn-Sham density functional theory calculations of non-resonant and resonant X-ray emission spectroscopy |
| title_full | Kohn-Sham density functional theory calculations of non-resonant and resonant X-ray emission spectroscopy |
| title_fullStr | Kohn-Sham density functional theory calculations of non-resonant and resonant X-ray emission spectroscopy |
| title_full_unstemmed | Kohn-Sham density functional theory calculations of non-resonant and resonant X-ray emission spectroscopy |
| title_short | Kohn-Sham density functional theory calculations of non-resonant and resonant X-ray emission spectroscopy |
| title_sort | kohn-sham density functional theory calculations of non-resonant and resonant x-ray emission spectroscopy |
| url | https://eprints.nottingham.ac.uk/40633/ https://eprints.nottingham.ac.uk/40633/ https://eprints.nottingham.ac.uk/40633/ |